Thomas Ihn

Semiconductor Nanostructures
Fall 2017

Solutions 2 handed out: 27.09.2016

Topics: graphene band structure, free electron model discussed: 04.10.2016

Problem 1: Graphene Band Structure

1. The vectors in real space ~ai are related to the reciprocal vectors ~bj via ~ai ~bj = 2πδij .
This allows for the determination of the ~bj from

~a1 ~b1 = 2π, ~a2 ~b1 = 0, ~a1 ~b2 = 0, ~a2 ~b2 = 2π

with the solution

   
~b1 = √2π 1 ~ 2π −1
√ , and b2 = √ √ .
3a0 1/ 3 3a0 1/ 3

Constructing the smallest Wigner-Seitz-cell of the reciprocal lattice gives the 1st
Brillouin zone shown in Fig. 1.

b2 b1
M
1. BZ
Γ
K

Figure 1: Reciprocal lattice of graphene and first Brillouin zone (1st BZ).

2. The coordinates of the point K are given by K ~ = (~b1 − ~b2 )/3, those of M by
~ = b~1 /2. Calculating the dispersion for each reciprocal lattice point along the
M
line from Γ → K leads to:
h
h̄2 ~ 2π −1

i2 h̄2 4π 2
A : E(k) = 2m k − 3a 1/ 3
√ √ = 2m 3a20
[(kK + 1)2 + (1/3)]
0
h
h̄2 ~

i2 h̄2 4π 2
B : E(k) = 2m k − √3a − 1/1√3
2π
= 2m 3a20
[(kK + 1)2 + (1/3)]
0
h
h̄2 ~

i2 h̄2 4π 2
C : E(k) = 2m k − √3a 2/0√3
2π
= 2m 3a20
2
[kK + (4/3)]
h i2 0
h̄2 ~ h̄2 4π 2 2
D : E(k) = 2m k − 0 = k
2m 3a20 K
h
h̄2 ~ 0√

i2 h̄2 4π 2
E : E(k) = 2m k − √2π
3a0 −2/ 3
= 2m 3a20
2
[kK + (4/3)]
2
h
i2 h̄2 4π 2
h̄
F : E(k) = 2m ~k − √2π 1√
= [(kK − 1)2 + (1/3)]
3a0 1/ 3 2m 3a20
2
h
i2 h̄2 4π 2
h̄
G : E(k) = 2m ~k − √2π 1√
= [(kK − 1)2 + (1/3)]
3a −1/ 3
0 2m 3a20

where ~k = kK · √2π 1
and kK = 0... 23 . Due to the symmetry the dispersion for


3a0 0
(A; B), (C; E) and (F ; G) are degenerate.

Calculating the dispersion for each reciprocal lattice point along the line from
Γ → M leads to:
h
i2 h √ i
h̄2 ~ −1 h̄2 4π 2 3 kM
A : E(k) = 2m k − √2π
3a0 1/ 3
√ = 2m 3a20
(kM 2 + 1) 2
+ ( 2
− √1 2
3
)
2
h  i2 2 2
h √ i
h̄ ~k − √2π − 1√ h̄ 4π 3 kM √1 )2

2
B : E(k) = 2m 3a0 1/ 3
= 2m 3a0 2 (kM 2
+ 1) + ( 2
+
2
h i2 2 2
h i 3
h̄ ~k − √2π 0√ h̄ 4π 2 3
+ ( k2M − √23 )2 )


C : E(k) = 2m 3a0 2/ 3
= 2m 3a20
kM 4
h i 2 h √ i
h̄2 ~ h̄2 4π 2 3 2 kM 2
D : E(k) = 2m k − 0 = 2m 3a2 (kM 2 ) + ( 2 )
0
h i 2
h̄2 ~ 2π 0


E : E(k) = 2m k − √3a −2/√3 = ...
0
h i 2 h √ i
h̄2 ~ 1√ h̄2 4π 2 3 kM
k − √2π 1 2

2
F : E(k) = 2m 3a0 1/ 3
= 2m 3a20
(kM 2 − 1) + ( 2
− √
3
)
2
h i2
G : E(k) = 2m ~k − √3a −1/√3
h̄ 2π 1


= ...
0

√ √
where ~k = kM · √2π 3/2


3a0 1/2
and kM = 0...1/ 3. Due to the symmetry the dispersion
for (A; E) and (C; G) are degenerate.
Note: Getting a scaling suitable for plotting is tricky. Choosing kK and kM as
suggested helps.

Figure 2 shows how you can imagine the free-electron dispersion along Γ − M to
be constructed in a three-dimensional kx − ky − E space. Figure 3(a) is obtained
using the equations above for the reciprocal lattice points marked in bold. It
shows bands of the free electron dispersion for the lattice in planar view. In point
M the lowest energy state is two-fold degenerate, in point K three-fold.
Figure 2: Construction of the lowest branch of the free electron dispersion in the first
BZ along the line Γ − M . The small spheres in the kx − ky -plane represent the
points of the reciprocal lattice, the solid line in this plane is the boundary of
the first Brillouin zone (1. BZ). The two parabolic energy dispersions erected
above Γ and the reciprocal lattice point with coordinates ~b1 have been cut
open for clarity. The thick line in the plane defined by ~b1 and the energy
(E) axis is the free electron dispersion that we usually draw in a planar
representation.

(a) (b)
E E

2x

2x

Γ K M Γ k Γ K M Γ k

Figure 3: (a) Free electron dispersion for the graphene lattice. Degeneracies are indi-
cated. The lowest energy states at K and M are encircled. (b) Dispersion for
the graphene lattice. The lowest energy state at K remains degenerate and
the dispersion around this point is linear (Dirac point), whereas at M the
degeneracy is lifted.
3. Near point M we have in lowest order the effective Schrödinger equation (secular
equation, c.f. your lecture notes or eq. (3.7) in T. Ihn, Semiconductor Nanostruc-
tures)
! ! !
h̄2~k 2 /2me V~b1 c~k c~k
= E(~k) .
V−~b1 h̄ (k − ~b1 )2 /2me
2 ~
c~k−~b1 c~k−~b1

Since the lattice-periodic potential is real valued, V~b1 = V−?~b . At point M , ~k = ~b1 /2
1
which makes the two diagonal elements of the hamiltonian matrix identical. The
degeneracy is lifted by the off-diagonal elements leading to the two eigenvalues

± h̄2 (~b1 /2)2  

EM = ± V~b1 .
2me

4. Near point K we have in lowest order the effective Schrödinger equation (secular
equation)

h̄2~k 2 /2me
    
V~b1 V−~b2 c~k c~k
V−~b1 h̄2 (~k − ~b1 )2 /2me V−~b1 −~b2   c~k−~b1  = E(~k)  c~k−~b1  .
    

V~b2 V~b1 +~b2 h̄2 (~k + ~b2 )2 /2me c~k+~b2 c~k+~b2

Since graphene has a Bravais lattice with a basis, we must take a closer look at
the matrix elements of the lattice-periodic potential. Given that d~ = a0 (0, 1) is
the vector connecting the two atoms of the basis, the structure factor is SG~ =
2 cos(G ~
~ d/2) giving S±~b1 = S±~b2 = 1, but S±~b1 ±~b2 = −1. The secular equation can
therefore be written as

h̄2~k 2 /2me
    
A A c~k c~k
A h̄2 (~k − ~b1 )2 /2me −A   c~k−~b1  = E(~k)  c~k−~b1  .
    

A −A h̄2 (~k + ~b2 )2 /2me c~k+~b2 c~k+~b2

We see that this hamiltonian matrix is unchanged, if the indices 2 and 3 are
interchanged, which corresponds to a reflection in k-space at the Γ-K axis. This
symmetry will result in a two-fold degeneracy of eigenstates of the hamiltonian
at K characterized by two different eigenvalues (±1) of the reflection operator.
The two eigenvalues of the hamiltonian are

(D)
~2
h̄2 K ~2
h̄2 K
EK = + A and EK = − 2A.
2me 2me

The first of these eigenvalues is the doubly degenerate one as depicted in Fig. 3(b).
The reason of the degeneracy is the particular symmetry of the K-point leading
to the particular symmetry of the hamiltonian matrix.